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NCID-ZINC01730119

 MMsINC code: MMs02353143
Type: Neutral
Formula: C5H9NO
SMILES:   O=C(N)C1CC1C
InChI:   InChI=1/C5H9NO/c1-3-2-4(3)5(6)7/h3-4H,2H2,1H3,(H2,6,7)/t3-,4+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.133 g/mol  logS: -0.69318  SlogP: 0.1277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180021  Sterimol/B1: 2.33274  Sterimol/B2: 2.6415  Sterimol/B3: 3.18685
  Sterimol/B4: 4.81526  Sterimol/L: 8.75005 
 
 Surface and Volume Properties
  Accessible surface: 272.901  Positive charged surface: 191.503  Negative charged surface: 81.3981  Volume: 105.875
  Hydrophobic surface: 156.123  Hydrophilic surface: 116.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.